prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C8H5F3N2O2S — CID 20557022

IUPACprop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESC#CCOC(=O)c1sc(N)nc1C(F)(F)F
InChIInChI=1S/C8H5F3N2O2S/c1-2-3-15-6(14)4-5(8(9,10)11)13-7(12)16-4/h1H,3H2,(H2,12,13)
InChIKeyROJZBGPQUZSNGH-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.53
Rot. Bonds2

About prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 20557022) has the molecular formula C8H5F3N2O2S and a molecular weight of 250.20 g/mol. Its IUPAC name is prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID20557022
Molecular FormulaC8H5F3N2O2S
Molecular Weight250.20 g/mol
Exact Mass250.00
IUPAC Nameprop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESC#CCOC(=O)c1sc(N)nc1C(F)(F)F
InChIInChI=1S/C8H5F3N2O2S/c1-2-3-15-6(14)4-5(8(9,10)11)13-7(12)16-4/h1H,3H2,(H2,12,13)
InChIKeyROJZBGPQUZSNGH-UHFFFAOYSA-N
XLogP1.53
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 87241004
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
2-amino-4-(trifluoromethyl)-1,3-thiazole-5-thiol
CID 143136897
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53404567
2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid
CID 82225663
dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate
CID 131859626
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 96536531
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185
[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate
CID 22717672
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 20557022) is prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is C#CCOC(=O)c1sc(N)nc1C(F)(F)F.
What is the InChIKey of prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ROJZBGPQUZSNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2S/c1-2-3-15-6(14)4-5(8(9,10)11)13-7(12)16-4/h1H,3H2,(H2,12,13).
What are the key properties of prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 250.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 20557022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).